iterations/neb0_image08_iter58_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:11:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.225 0.525 0.344- 31 1.10 32 1.10 8 1.83 7 1.87
2 0.279 0.394 0.297- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.644 0.469- 52 1.10 53 1.13 12 1.88 13 1.91
5 0.568 0.579 0.529- 56 1.07 55 1.14 57 1.14 12 1.89
6 0.586 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.94
7 0.279 0.487 0.303- 18 1.64 17 1.66 1 1.87 2 1.87
8 0.180 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.365 0.533 0.376- 42 1.50 43 1.53 18 1.60 25 1.74
10 0.443 0.466 0.339- 44 1.51 45 1.61 25 1.74 27 1.84
11 0.384 0.416 0.500- 46 1.47 47 1.49 25 1.73 26 1.74
12 0.612 0.580 0.438- 22 1.63 21 1.65 4 1.88 5 1.89
13 0.638 0.730 0.422- 23 1.68 24 1.70 4 1.91 6 1.94
14 0.628 0.423 0.416- 63 1.48 64 1.49 22 1.65 28 1.76
15 0.559 0.324 0.346- 66 1.46 65 1.50 30 1.74 28 1.80
16 0.556 0.367 0.543- 68 1.49 67 1.52 29 1.70 28 1.77
17 0.292 0.518 0.203- 33 0.98 7 1.66
18 0.313 0.514 0.380- 9 1.60 7 1.64
19 0.205 0.561 0.171- 40 0.97 8 1.68
20 0.144 0.594 0.293- 41 0.97 8 1.67
21 0.584 0.592 0.344- 54 0.95 12 1.65
22 0.629 0.503 0.445- 12 1.63 14 1.65
23 0.630 0.719 0.312- 61 0.98 13 1.68
24 0.681 0.785 0.431- 62 0.99 13 1.70
25 0.396 0.463 0.407- 11 1.73 9 1.74 10 1.74
26 0.357 0.457 0.589- 49 1.02 48 1.02 11 1.74
27 0.439 0.553 0.299- 50 0.99 51 1.27 10 1.84
28 0.580 0.375 0.436- 14 1.76 16 1.77 15 1.80
29 0.592 0.386 0.627- 70 1.03 69 1.03 16 1.70
30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.74
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.368- 1 1.10
33 0.268 0.541 0.173- 17 0.98
34 0.273 0.371 0.363- 2 1.10
35 0.311 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.437 0.308- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.97
41 0.116 0.580 0.319- 20 0.97
42 0.377 0.555 0.284- 9 1.50
43 0.373 0.592 0.439- 9 1.53
44 0.483 0.453 0.399- 10 1.51
45 0.449 0.413 0.259- 10 1.61
46 0.352 0.363 0.474- 11 1.47
47 0.424 0.387 0.541- 11 1.49
48 0.326 0.475 0.581- 26 1.02
49 0.372 0.487 0.633- 26 1.02
50 0.468 0.573 0.316- 27 0.99
51 0.411 0.594 0.330- 27 1.27
52 0.647 0.649 0.540- 4 1.10
53 0.692 0.645 0.470- 4 1.13
54 0.596 0.623 0.300- 21 0.95
55 0.577 0.605 0.594- 5 1.14
56 0.561 0.528 0.541- 5 1.07
57 0.537 0.602 0.498- 5 1.14
58 0.583 0.827 0.437- 6 1.11
59 0.586 0.783 0.539- 6 1.11
60 0.553 0.753 0.451- 6 1.11
61 0.634 0.755 0.269- 23 0.98
62 0.681 0.812 0.486- 24 0.99
63 0.636 0.416 0.319- 14 1.48
64 0.666 0.398 0.471- 14 1.49
65 0.518 0.291 0.379- 15 1.50
66 0.551 0.366 0.268- 15 1.46
67 0.519 0.418 0.558- 16 1.52
68 0.537 0.299 0.553- 16 1.49
69 0.596 0.435 0.645- 29 1.03
70 0.619 0.359 0.644- 29 1.03
71 0.618 0.272 0.263- 30 1.02
72 0.603 0.221 0.347- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225419190 0.524849960 0.344014630
0.278761740 0.393959810 0.297036380
0.148709400 0.453645350 0.245865170
0.654727440 0.644064510 0.468763310
0.568082570 0.579302750 0.529030250
0.585619020 0.775616040 0.466182600
0.278566740 0.487451460 0.302571980
0.179645440 0.533591240 0.263897350
0.364851090 0.533171290 0.375985780
0.443105620 0.465923630 0.339418420
0.383798990 0.416270120 0.500396180
0.611740360 0.579785160 0.437814770
0.638231490 0.729577000 0.422049050
0.627695270 0.423443520 0.416111980
0.558987800 0.324063390 0.345852360
0.555856040 0.367373880 0.542754300
0.292468560 0.517557720 0.203398790
0.313009810 0.513721860 0.380346770
0.204510320 0.561254050 0.170734620
0.144181950 0.594039280 0.293179790
0.584360840 0.592414050 0.343543440
0.629412330 0.503152220 0.445437840
0.629865950 0.718871890 0.312206790
0.681176040 0.784728030 0.430871110
0.395725400 0.463175340 0.406684610
0.357104840 0.456530500 0.588671530
0.439089220 0.552756620 0.299206180
0.579852680 0.375136390 0.435741310
0.591508900 0.385825400 0.627475670
0.593608640 0.260373690 0.307424050
0.215178540 0.496309100 0.403364000
0.235347060 0.574881310 0.367972910
0.267934220 0.540929140 0.173315970
0.273412410 0.370781300 0.362740000
0.310540880 0.374956140 0.270282750
0.252065200 0.377027690 0.251799530
0.122196230 0.460126480 0.196069930
0.133184580 0.436831540 0.308428950
0.170729400 0.413218360 0.222851160
0.185706970 0.582687020 0.127011900
0.116182990 0.579836970 0.318637690
0.377112220 0.554631680 0.283618220
0.372594120 0.592386000 0.438943640
0.482939190 0.453337620 0.398711530
0.449053350 0.413011120 0.259105870
0.352343940 0.363394640 0.474107390
0.424324810 0.386600120 0.541456270
0.325624370 0.474556920 0.580629040
0.372406680 0.487408390 0.632866320
0.468132080 0.572938170 0.316017850
0.410835620 0.594267010 0.329699400
0.646753060 0.649072620 0.539867920
0.692387080 0.644752100 0.469542640
0.595719830 0.622822420 0.300199860
0.577434410 0.605016080 0.593871560
0.561317820 0.527719720 0.541177330
0.537215040 0.602435940 0.497694370
0.583478050 0.826678260 0.436886530
0.586140070 0.783288850 0.539279530
0.552894720 0.752573870 0.450742830
0.633998090 0.755125220 0.269298530
0.680691640 0.812085340 0.485694370
0.635714400 0.416328600 0.319271160
0.665530800 0.397687260 0.470805860
0.517591180 0.290699320 0.379153360
0.550828420 0.365974460 0.267722910
0.519025420 0.418144950 0.557578740
0.537332570 0.298592460 0.552655670
0.596056490 0.435073000 0.644858160
0.619412710 0.358768980 0.643712700
0.617948780 0.271548800 0.262591880
0.602688790 0.221171840 0.346904790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22541919 0.52484996 0.34401463
0.27876174 0.39395981 0.29703638
0.14870940 0.45364535 0.24586517
0.65472744 0.64406451 0.46876331
0.56808257 0.57930275 0.52903025
0.58561902 0.77561604 0.46618260
0.27856674 0.48745146 0.30257198
0.17964544 0.53359124 0.26389735
0.36485109 0.53317129 0.37598578
0.44310562 0.46592363 0.33941842
0.38379899 0.41627012 0.50039618
0.61174036 0.57978516 0.43781477
0.63823149 0.72957700 0.42204905
0.62769527 0.42344352 0.41611198
0.55898780 0.32406339 0.34585236
0.55585604 0.36737388 0.54275430
0.29246856 0.51755772 0.20339879
0.31300981 0.51372186 0.38034677
0.20451032 0.56125405 0.17073462
0.14418195 0.59403928 0.29317979
0.58436084 0.59241405 0.34354344
0.62941233 0.50315222 0.44543784
0.62986595 0.71887189 0.31220679
0.68117604 0.78472803 0.43087111
0.39572540 0.46317534 0.40668461
0.35710484 0.45653050 0.58867153
0.43908922 0.55275662 0.29920618
0.57985268 0.37513639 0.43574131
0.59150890 0.38582540 0.62747567
0.59360864 0.26037369 0.30742405
0.21517854 0.49630910 0.40336400
0.23534706 0.57488131 0.36797291
0.26793422 0.54092914 0.17331597
0.27341241 0.37078130 0.36274000
0.31054088 0.37495614 0.27028275
0.25206520 0.37702769 0.25179953
0.12219623 0.46012648 0.19606993
0.13318458 0.43683154 0.30842895
0.17072940 0.41321836 0.22285116
0.18570697 0.58268702 0.12701190
0.11618299 0.57983697 0.31863769
0.37711222 0.55463168 0.28361822
0.37259412 0.59238600 0.43894364
0.48293919 0.45333762 0.39871153
0.44905335 0.41301112 0.25910587
0.35234394 0.36339464 0.47410739
0.42432481 0.38660012 0.54145627
0.32562437 0.47455692 0.58062904
0.37240668 0.48740839 0.63286632
0.46813208 0.57293817 0.31601785
0.41083562 0.59426701 0.32969940
0.64675306 0.64907262 0.53986792
0.69238708 0.64475210 0.46954264
0.59571983 0.62282242 0.30019986
0.57743441 0.60501608 0.59387156
0.56131782 0.52771972 0.54117733
0.53721504 0.60243594 0.49769437
0.58347805 0.82667826 0.43688653
0.58614007 0.78328885 0.53927953
0.55289472 0.75257387 0.45074283
0.63399809 0.75512522 0.26929853
0.68069164 0.81208534 0.48569437
0.63571440 0.41632860 0.31927116
0.66553080 0.39768726 0.47080586
0.51759118 0.29069932 0.37915336
0.55082842 0.36597446 0.26772291
0.51902542 0.41814495 0.55757874
0.53733257 0.29859246 0.55265567
0.59605649 0.43507300 0.64485816
0.61941271 0.35876898 0.64371270
0.61794878 0.27154880 0.26259188
0.60268879 0.22117184 0.34690479
position of ions in cartesian coordinates (Angst):
6.76257570 10.49699920 5.16021945
8.36285220 7.87919620 4.45554570
4.46128200 9.07290700 3.68797755
19.64182320 12.88129020 7.03144965
17.04247710 11.58605500 7.93545375
17.56857060 15.51232080 6.99273900
8.35700220 9.74902920 4.53857970
5.38936320 10.67182480 3.95846025
10.94553270 10.66342580 5.63978670
13.29316860 9.31847260 5.09127630
11.51396970 8.32540240 7.50594270
18.35221080 11.59570320 6.56722155
19.14694470 14.59154000 6.33073575
18.83085810 8.46887040 6.24167970
16.76963400 6.48126780 5.18778540
16.67568120 7.34747760 8.14131450
8.77405680 10.35115440 3.05098185
9.39029430 10.27443720 5.70520155
6.13530960 11.22508100 2.56101930
4.32545850 11.88078560 4.39769685
17.53082520 11.84828100 5.15315160
18.88236990 10.06304440 6.68156760
18.89597850 14.37743780 4.68310185
20.43528120 15.69456060 6.46306665
11.87176200 9.26350680 6.10026915
10.71314520 9.13061000 8.83007295
13.17267660 11.05513240 4.48809270
17.39558040 7.50272780 6.53611965
17.74526700 7.71650800 9.41213505
17.80825920 5.20747380 4.61136075
6.45535620 9.92618200 6.05046000
7.06041180 11.49762620 5.51959365
8.03802660 10.81858280 2.59973955
8.20237230 7.41562600 5.44110000
9.31622640 7.49912280 4.05424125
7.56195600 7.54055380 3.77699295
3.66588690 9.20252960 2.94104895
3.99553740 8.73663080 4.62643425
5.12188200 8.26436720 3.34276740
5.57120910 11.65374040 1.90517850
3.48548970 11.59673940 4.77956535
11.31336660 11.09263360 4.25427330
11.17782360 11.84772000 6.58415460
14.48817570 9.06675240 5.98067295
13.47160050 8.26022240 3.88658805
10.57031820 7.26789280 7.11161085
12.72974430 7.73200240 8.12184405
9.76873110 9.49113840 8.70943560
11.17220040 9.74816780 9.49299480
14.04396240 11.45876340 4.74026775
12.32506860 11.88534020 4.94549100
19.40259180 12.98145240 8.09801880
20.77161240 12.89504200 7.04313960
17.87159490 12.45644840 4.50299790
17.32303230 12.10032160 8.90807340
16.83953460 10.55439440 8.11765995
16.11645120 12.04871880 7.46541555
17.50434150 16.53356520 6.55329795
17.58420210 15.66577700 8.08919295
16.58684160 15.05147740 6.76114245
19.01994270 15.10250440 4.03947795
20.42074920 16.24170680 7.28541555
19.07143200 8.32657200 4.78906740
19.96592400 7.95374520 7.06208790
15.52773540 5.81398640 5.68730040
16.52485260 7.31948920 4.01584365
15.57076260 8.36289900 8.36368110
16.11997710 5.97184920 8.28983505
17.88169470 8.70146000 9.67287240
18.58238130 7.17537960 9.65569050
18.53846340 5.43097600 3.93887820
18.08066370 4.42343680 5.20357185
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1442364E+04 (-0.4417360E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -20698.65585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75025251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02288195
eigenvalues EBANDS = -1099.24691775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.36359750 eV
energy without entropy = 1442.38647944 energy(sigma->0) = 1442.37122481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1215570E+04 (-0.1139591E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -20698.65585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75025251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01831732
eigenvalues EBANDS = -2314.85853589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.79317863 eV
energy without entropy = 226.77486131 energy(sigma->0) = 226.78707285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5853914E+03 (-0.5818285E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -20698.65585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75025251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01706669
eigenvalues EBANDS = -2900.24867809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.59821420 eV
energy without entropy = -358.61528089 energy(sigma->0) = -358.60390310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6978990E+02 (-0.6949693E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -20698.65585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75025251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160884
eigenvalues EBANDS = -2970.03312148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.38811545 eV
energy without entropy = -428.39972429 energy(sigma->0) = -428.39198506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1641845E+01 (-0.1638935E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2392189 magnetization
Broyden mixing:
rms(total) = 0.42267E+01 rms(broyden)= 0.42243E+01
rms(prec ) = 0.43864E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -20698.65585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75025251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160883
eigenvalues EBANDS = -2971.67496679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.02996076 eV
energy without entropy = -430.04156959 energy(sigma->0) = -430.03383037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4513857E+02 (-0.1483348E+02)
number of electron 183.9999968 magnetization
augmentation part 6.3183585 magnetization
Broyden mixing:
rms(total) = 0.20689E+01 rms(broyden)= 0.20682E+01
rms(prec ) = 0.21061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21123.56499127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.77392218
PAW double counting = 10041.24718137 -9895.64726347
entropy T*S EENTRO = 0.04007368
eigenvalues EBANDS = -2521.67106572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.89139485 eV
energy without entropy = -384.93146853 energy(sigma->0) = -384.90475274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3315746E+01 (-0.1200260E+01)
number of electron 183.9999967 magnetization
augmentation part 6.0484455 magnetization
Broyden mixing:
rms(total) = 0.10300E+01 rms(broyden)= 0.10298E+01
rms(prec ) = 0.10551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
1.2813 1.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21258.44212581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.49494057
PAW double counting = 14779.51187576 -14634.53690604
entropy T*S EENTRO = 0.03050456
eigenvalues EBANDS = -2390.56468592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57564850 eV
energy without entropy = -381.60615306 energy(sigma->0) = -381.58581669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1444934E+01 (-0.1839433E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1331147 magnetization
Broyden mixing:
rms(total) = 0.41920E+00 rms(broyden)= 0.41915E+00
rms(prec ) = 0.43767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2731 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21333.91289035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.50718026
PAW double counting = 16982.84292359 -16838.07518613
entropy T*S EENTRO = 0.05620461
eigenvalues EBANDS = -2317.47969469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.13071434 eV
energy without entropy = -380.18691895 energy(sigma->0) = -380.14944921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5249476E+00 (-0.8721510E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1026093 magnetization
Broyden mixing:
rms(total) = 0.12399E+00 rms(broyden)= 0.12380E+00
rms(prec ) = 0.14476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.3088 1.0650 1.0650 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21417.05686828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.59235541
PAW double counting = 18590.04961128 -18445.56284931
entropy T*S EENTRO = 0.04451912
eigenvalues EBANDS = -2237.60328335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60576675 eV
energy without entropy = -379.65028587 energy(sigma->0) = -379.62060646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4734013E-01 (-0.4570084E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1002380 magnetization
Broyden mixing:
rms(total) = 0.10547E+00 rms(broyden)= 0.10517E+00
rms(prec ) = 0.12161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
2.2602 1.3368 1.0247 1.0247 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21433.78047349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02388268
PAW double counting = 18646.89286152 -18502.37849835
entropy T*S EENTRO = 0.05188080
eigenvalues EBANDS = -2221.29882817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.55842663 eV
energy without entropy = -379.61030743 energy(sigma->0) = -379.57572023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3753032E-01 (-0.1260959E-01)
number of electron 183.9999967 magnetization
augmentation part 6.0952478 magnetization
Broyden mixing:
rms(total) = 0.70876E-01 rms(broyden)= 0.70662E-01
rms(prec ) = 0.86092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.2203 1.5884 1.0530 1.0530 0.4975 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21446.45268277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24610397
PAW double counting = 18633.82394946 -18489.26493009
entropy T*S EENTRO = 0.06099595
eigenvalues EBANDS = -2208.86508120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52089630 eV
energy without entropy = -379.58189225 energy(sigma->0) = -379.54122829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1913015E-01 (-0.1962167E-02)
number of electron 183.9999967 magnetization
augmentation part 6.0928128 magnetization
Broyden mixing:
rms(total) = 0.42802E-01 rms(broyden)= 0.42719E-01
rms(prec ) = 0.58362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.3976 2.3976 1.1175 1.1175 0.9173 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21457.57062064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44883988
PAW double counting = 18632.81911640 -18488.22795051
entropy T*S EENTRO = 0.05456963
eigenvalues EBANDS = -2197.95646930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50176616 eV
energy without entropy = -379.55633579 energy(sigma->0) = -379.51995604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2015729E-01 (-0.2133524E-02)
number of electron 183.9999968 magnetization
augmentation part 6.0948792 magnetization
Broyden mixing:
rms(total) = 0.29237E-01 rms(broyden)= 0.29174E-01
rms(prec ) = 0.40172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.5760 2.5760 1.0961 1.0961 0.9321 0.9321 0.4411 0.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21482.14586665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83379175
PAW double counting = 18614.37241830 -18469.71283596
entropy T*S EENTRO = 0.05942339
eigenvalues EBANDS = -2173.81928809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48160887 eV
energy without entropy = -379.54103226 energy(sigma->0) = -379.50141667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4735079E-03 (-0.9532716E-03)
number of electron 183.9999967 magnetization
augmentation part 6.0908409 magnetization
Broyden mixing:
rms(total) = 0.20367E-01 rms(broyden)= 0.20297E-01
rms(prec ) = 0.29304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
2.8224 2.5737 1.1382 1.1382 0.9749 0.8039 0.8039 0.4318 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21493.16911836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99658880
PAW double counting = 18605.05743651 -18460.38680454
entropy T*S EENTRO = 0.05486315
eigenvalues EBANDS = -2162.96484930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48113536 eV
energy without entropy = -379.53599851 energy(sigma->0) = -379.49942308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4965490E-02 (-0.3432653E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0914577 magnetization
Broyden mixing:
rms(total) = 0.19049E-01 rms(broyden)= 0.18993E-01
rms(prec ) = 0.25599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
3.2809 2.4934 1.2730 1.2730 0.9761 0.9761 0.9210 0.5560 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21501.48806835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08426325
PAW double counting = 18594.53552751 -18449.85563695
entropy T*S EENTRO = 0.05775865
eigenvalues EBANDS = -2154.75069335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48610085 eV
energy without entropy = -379.54385950 energy(sigma->0) = -379.50535374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8738424E-02 (-0.3202711E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0897081 magnetization
Broyden mixing:
rms(total) = 0.85218E-02 rms(broyden)= 0.85099E-02
rms(prec ) = 0.13649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
4.2936 2.5112 2.2419 1.0363 1.0363 1.0692 1.0692 0.8289 0.5467 0.4271
0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21511.55105591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17252407
PAW double counting = 18579.68246946 -18434.99555374
entropy T*S EENTRO = 0.05588147
eigenvalues EBANDS = -2144.78985299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.49483928 eV
energy without entropy = -379.55072075 energy(sigma->0) = -379.51346643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1163490E-01 (-0.4145424E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0889097 magnetization
Broyden mixing:
rms(total) = 0.67333E-02 rms(broyden)= 0.67179E-02
rms(prec ) = 0.88925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
5.1035 2.5256 2.3237 1.2454 1.0808 1.0808 0.9862 0.9862 0.8886 0.5684
0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21521.87527657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23831458
PAW double counting = 18568.24450104 -18423.55434686
entropy T*S EENTRO = 0.05510556
eigenvalues EBANDS = -2134.54552030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50647418 eV
energy without entropy = -379.56157974 energy(sigma->0) = -379.52484270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9581824E-02 (-0.1743784E-03)
number of electron 183.9999968 magnetization
augmentation part 6.0897020 magnetization
Broyden mixing:
rms(total) = 0.50596E-02 rms(broyden)= 0.50490E-02
rms(prec ) = 0.63064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
5.6170 2.6028 2.4702 1.2941 1.2941 1.0810 0.9768 0.9768 0.8082 0.8082
0.5803 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21525.61393140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24550070
PAW double counting = 18566.63356236 -18421.94191780
entropy T*S EENTRO = 0.05575406
eigenvalues EBANDS = -2130.82577229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.51605600 eV
energy without entropy = -379.57181006 energy(sigma->0) = -379.53464069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5853077E-02 (-0.2654773E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0892457 magnetization
Broyden mixing:
rms(total) = 0.33634E-02 rms(broyden)= 0.33618E-02
rms(prec ) = 0.42527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
6.2580 2.9081 2.4239 1.5443 1.2638 1.2638 1.0129 1.0129 0.9540 0.9540
0.7376 0.4263 0.4263 0.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21527.01094984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24482777
PAW double counting = 18571.28652667 -18426.59566697
entropy T*S EENTRO = 0.05553178
eigenvalues EBANDS = -2129.43292687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52190908 eV
energy without entropy = -379.57744086 energy(sigma->0) = -379.54041967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5767578E-02 (-0.3192232E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0890697 magnetization
Broyden mixing:
rms(total) = 0.25740E-02 rms(broyden)= 0.25686E-02
rms(prec ) = 0.31976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
6.8013 3.2623 2.3771 2.1020 1.2114 1.2114 1.0420 1.0420 0.9504 0.9504
0.8161 0.8161 0.4263 0.4263 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.06083271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23829034
PAW double counting = 18576.27019783 -18431.57862109
entropy T*S EENTRO = 0.05527419
eigenvalues EBANDS = -2128.38273359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52767666 eV
energy without entropy = -379.58295085 energy(sigma->0) = -379.54610139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3713643E-02 (-0.1866229E-04)
number of electron 183.9999968 magnetization
augmentation part 6.0891293 magnetization
Broyden mixing:
rms(total) = 0.14464E-02 rms(broyden)= 0.14399E-02
rms(prec ) = 0.18587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
7.3685 3.6063 2.4154 2.4154 1.3038 1.3038 1.0767 1.0767 0.9446 0.9446
0.8394 0.8394 0.4263 0.4263 0.7589 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.50784132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23247494
PAW double counting = 18579.46334079 -18434.77136329
entropy T*S EENTRO = 0.05547997
eigenvalues EBANDS = -2127.93422977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53139030 eV
energy without entropy = -379.58687026 energy(sigma->0) = -379.54988362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2110708E-02 (-0.9631132E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0889953 magnetization
Broyden mixing:
rms(total) = 0.99057E-03 rms(broyden)= 0.98862E-03
rms(prec ) = 0.12573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
7.5451 3.9648 2.4634 2.4634 1.4761 1.4761 1.0924 1.0924 0.9726 0.9726
0.4263 0.4263 0.9502 0.8384 0.8384 0.5830 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.72008317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22851378
PAW double counting = 18580.31377630 -18435.62134262
entropy T*S EENTRO = 0.05535995
eigenvalues EBANDS = -2127.72047361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53350101 eV
energy without entropy = -379.58886095 energy(sigma->0) = -379.55195432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1114558E-02 (-0.4252716E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0890314 magnetization
Broyden mixing:
rms(total) = 0.67795E-03 rms(broyden)= 0.67570E-03
rms(prec ) = 0.86025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
7.8312 4.4731 2.5486 2.5486 1.8447 1.4958 1.2070 1.0987 1.0987 0.9740
0.9740 0.8927 0.8927 0.4263 0.4263 0.5817 0.7343 0.7066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.80906904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22642921
PAW double counting = 18579.73880067 -18435.04644070
entropy T*S EENTRO = 0.05546133
eigenvalues EBANDS = -2127.63054543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53461556 eV
energy without entropy = -379.59007690 energy(sigma->0) = -379.55310268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7113342E-03 (-0.2332099E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0890053 magnetization
Broyden mixing:
rms(total) = 0.37346E-03 rms(broyden)= 0.37332E-03
rms(prec ) = 0.48866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
8.2189 5.1416 2.7926 2.6125 1.8602 1.5594 1.2672 1.1865 1.1865 0.9787
0.9787 0.4263 0.4263 1.0046 1.0046 0.5819 0.7816 0.7816 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.87851842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22548862
PAW double counting = 18579.04560501 -18434.35342931
entropy T*S EENTRO = 0.05543096
eigenvalues EBANDS = -2127.56065215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53532690 eV
energy without entropy = -379.59075786 energy(sigma->0) = -379.55380388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3410557E-03 (-0.1144863E-05)
number of electron 183.9999968 magnetization
augmentation part 6.0889981 magnetization
Broyden mixing:
rms(total) = 0.20476E-03 rms(broyden)= 0.20397E-03
rms(prec ) = 0.27478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
8.4146 5.4302 2.9348 2.5075 2.1203 1.5122 1.5122 1.3091 0.9788 0.9788
0.4263 0.4263 1.0967 1.0967 0.9598 0.9195 0.9195 0.5819 0.7346 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.92701984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22543538
PAW double counting = 18578.71878311 -18434.02660730
entropy T*S EENTRO = 0.05541711
eigenvalues EBANDS = -2127.51242479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53566795 eV
energy without entropy = -379.59108506 energy(sigma->0) = -379.55414032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1257783E-03 (-0.4858945E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0889987 magnetization
Broyden mixing:
rms(total) = 0.18922E-03 rms(broyden)= 0.18914E-03
rms(prec ) = 0.22783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
8.5891 5.6342 3.2540 2.5054 2.2780 1.7122 1.4883 1.4883 0.9634 0.9634
1.1522 1.1522 1.0539 1.0539 0.4263 0.4263 0.8584 0.8584 0.5819 0.7667
0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.95192617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22560201
PAW double counting = 18578.67377034 -18433.98166400
entropy T*S EENTRO = 0.05542967
eigenvalues EBANDS = -2127.48775396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53579373 eV
energy without entropy = -379.59122340 energy(sigma->0) = -379.55427029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7397653E-04 (-0.2962747E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0889919 magnetization
Broyden mixing:
rms(total) = 0.11210E-03 rms(broyden)= 0.11202E-03
rms(prec ) = 0.13868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
8.5740 6.0416 3.5028 2.4766 2.4766 1.8829 1.4624 1.4624 1.2603 1.2603
0.9716 0.9716 1.0613 1.0613 0.4263 0.4263 0.9222 0.9222 0.5819 0.8349
0.7413 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.96131245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22556871
PAW double counting = 18578.49250922 -18433.80042716
entropy T*S EENTRO = 0.05543518
eigenvalues EBANDS = -2127.47838958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53586771 eV
energy without entropy = -379.59130289 energy(sigma->0) = -379.55434610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3416015E-04 (-0.1834890E-06)
number of electron 183.9999968 magnetization
augmentation part 6.0889866 magnetization
Broyden mixing:
rms(total) = 0.11247E-03 rms(broyden)= 0.11242E-03
rms(prec ) = 0.12638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
8.6280 6.2469 3.7786 2.5187 2.5187 2.0531 1.3685 1.3685 1.5270 1.2852
0.9726 0.9726 1.1011 1.1011 0.4263 0.4263 0.9589 0.9589 0.8880 0.8880
0.5819 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.96872566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22559960
PAW double counting = 18578.55748292 -18433.86540299
entropy T*S EENTRO = 0.05543122
eigenvalues EBANDS = -2127.47103534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53590187 eV
energy without entropy = -379.59133309 energy(sigma->0) = -379.55437894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1593087E-04 (-0.8239970E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0889844 magnetization
Broyden mixing:
rms(total) = 0.44031E-04 rms(broyden)= 0.43968E-04
rms(prec ) = 0.58023E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8682
8.7217 6.5741 4.1129 2.5851 2.5851 2.2591 1.4688 1.4688 1.5297 1.5297
0.4263 0.4263 1.2673 0.9709 0.9709 1.0869 1.0869 0.5819 0.9251 0.9251
0.9249 0.9249 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.97362760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22557687
PAW double counting = 18578.57856835 -18433.88645620
entropy T*S EENTRO = 0.05542668
eigenvalues EBANDS = -2127.46615428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53591780 eV
energy without entropy = -379.59134448 energy(sigma->0) = -379.55439336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1504067E-04 (-0.7838468E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0889919 magnetization
Broyden mixing:
rms(total) = 0.84181E-04 rms(broyden)= 0.84145E-04
rms(prec ) = 0.89283E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8667
8.8041 6.8999 4.5752 2.8189 2.4796 2.0149 2.0149 1.2725 1.2725 1.5233
1.2889 0.4263 0.4263 0.9747 0.9747 1.1039 1.1039 0.9609 0.9609 0.9591
0.8756 0.8756 0.5819 0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.97754621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22552486
PAW double counting = 18578.60199915 -18433.90984731
entropy T*S EENTRO = 0.05542593
eigenvalues EBANDS = -2127.46223764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53593284 eV
energy without entropy = -379.59135877 energy(sigma->0) = -379.55440815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3502533E-05 (-0.2721947E-07)
number of electron 183.9999968 magnetization
augmentation part 6.0889919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15170.68904278
-Hartree energ DENC = -21528.97868664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22552367
PAW double counting = 18578.58069413 -18433.88856097
entropy T*S EENTRO = 0.05542584
eigenvalues EBANDS = -2127.46108075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53593634 eV
energy without entropy = -379.59136219 energy(sigma->0) = -379.55441162
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4451 2 -57.4683 3 -57.9414 4 -57.9764 5 -57.3750
6 -57.9186 7 -93.0465 8 -93.4053 9 -93.0618 10 -93.4382
11 -92.8050 12 -93.3123 13 -93.7631 14 -93.1721 15 -92.9728
16 -92.7824 17 -79.4068 18 -79.7939 19 -80.4060 20 -80.1637
21 -79.9011 22 -79.8348 23 -80.2685 24 -80.1375 25 -72.0659
26 -72.2537 27 -72.3026 28 -71.9644 29 -72.1929 30 -72.3489
31 -41.6825 32 -41.5521 33 -43.4374 34 -41.2223 35 -41.1977
36 -41.2964 37 -41.7617 38 -41.8050 39 -41.7337 40 -44.7857
41 -44.6618 42 -40.0260 43 -39.9627 44 -40.0142 45 -39.8121
46 -39.6437 47 -39.8887 48 -42.8836 49 -42.9329 50 -42.9984
51 -42.2327 52 -41.9945 53 -41.7218 54 -44.2610 55 -41.0454
56 -41.4325 57 -40.8578 58 -41.5072 59 -41.5343 60 -41.4550
61 -44.5645 62 -44.3700 63 -40.0581 64 -39.6675 65 -39.9982
66 -40.1050 67 -39.5379 68 -39.8858 69 -42.8318 70 -42.8450
71 -43.0376 72 -43.0392
E-fermi : -5.1807 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9829 2.00000
2 -24.7484 2.00000
3 -24.4731 2.00000
4 -24.4263 2.00000
5 -24.2727 2.00000
6 -24.1927 2.00000
7 -23.8332 2.00000
8 -23.6690 2.00000
9 -20.5771 2.00000
10 -20.4592 2.00000
11 -20.3107 2.00000
12 -20.2297 2.00000
13 -19.4428 2.00000
14 -19.4023 2.00000
15 -17.2444 2.00000
16 -17.2061 2.00000
17 -16.7069 2.00000
18 -16.6043 2.00000
19 -16.2909 2.00000
20 -16.1677 2.00000
21 -13.6779 2.00000
22 -13.6715 2.00000
23 -13.3695 2.00000
24 -13.3640 2.00000
25 -12.9737 2.00000
26 -12.7565 2.00000
27 -12.6204 2.00000
28 -12.4938 2.00000
29 -12.3272 2.00000
30 -12.2165 2.00000
31 -11.9608 2.00000
32 -11.6108 2.00000
33 -11.4825 2.00000
34 -11.4611 2.00000
35 -11.2603 2.00000
36 -11.1197 2.00000
37 -10.6106 2.00000
38 -10.2736 2.00000
39 -10.2239 2.00000
40 -10.1098 2.00000
41 -9.9379 2.00000
42 -9.9349 2.00000
43 -9.7857 2.00000
44 -9.6241 2.00000
45 -9.5952 2.00000
46 -9.5075 2.00000
47 -9.4320 2.00000
48 -9.3381 2.00000
49 -9.2840 2.00000
50 -9.2642 2.00000
51 -9.1984 2.00000
52 -9.1243 2.00000
53 -9.0492 2.00000
54 -9.0075 2.00000
55 -8.9964 2.00000
56 -8.9037 2.00000
57 -8.7407 2.00000
58 -8.6825 2.00000
59 -8.5843 2.00000
60 -8.5593 2.00000
61 -8.4341 2.00000
62 -8.4199 2.00000
63 -8.2572 2.00000
64 -8.1956 2.00000
65 -8.1243 2.00000
66 -8.0101 2.00000
67 -7.9250 2.00000
68 -7.8794 2.00000
69 -7.7726 2.00000
70 -7.7376 2.00000
71 -7.5916 2.00000
72 -7.5774 2.00000
73 -7.3921 2.00000
74 -7.3491 2.00000
75 -7.2572 2.00000
76 -7.2351 2.00000
77 -7.1765 2.00000
78 -7.0706 2.00000
79 -7.0182 2.00000
80 -6.7739 2.00000
81 -6.6441 2.00000
82 -6.5942 2.00000
83 -6.5414 2.00000
84 -6.3165 2.00000
85 -6.0827 2.00000
86 -5.9643 2.00000
87 -5.9272 2.00000
88 -5.6126 2.00924
89 -5.4186 2.07052
90 -5.3956 2.06250
91 -5.3479 1.99740
92 -5.3053 1.86035
93 -1.0819 -0.00000
94 -0.8018 -0.00000
95 -0.7288 -0.00000
96 -0.4428 -0.00000
97 -0.3073 -0.00000
98 -0.1796 -0.00000
99 -0.1438 -0.00000
100 -0.0068 -0.00000
101 0.0856 -0.00000
102 0.1351 -0.00000
103 0.2010 0.00000
104 0.2475 0.00000
105 0.3234 0.00000
106 0.3654 0.00000
107 0.4365 0.00000
108 0.4539 0.00000
109 0.4698 0.00000
110 0.5314 0.00000
111 0.5562 0.00000
112 0.6268 0.00000
113 0.6648 0.00000
114 0.6951 0.00000
115 0.7106 0.00000
116 0.7561 0.00000
117 0.7805 0.00000
118 0.7902 0.00000
119 0.8121 0.00000
120 0.8462 0.00000
121 0.8780 0.00000
122 0.8965 0.00000
123 0.9345 0.00000
124 0.9774 0.00000
125 0.9881 0.00000
126 1.0225 0.00000
127 1.0456 0.00000
128 1.0866 0.00000
129 1.0943 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.173 13.527 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.527 17.987 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.308 0.002 -0.003 8.429 -0.003 0.006
0.003 0.004 0.002 -4.306 0.001 -0.003 8.425 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.006 -0.001 8.417
-0.003 -0.004 8.429 -0.003 0.006 -18.626 0.005 -0.011
-0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.619 0.002
0.002 0.002 0.006 -0.001 8.417 -0.011 0.002 -18.602
total augmentation occupancy for first ion, spin component: 1
7.429 -3.175 0.085 0.180 -0.008 0.013 0.029 -0.001
-3.175 1.384 -0.063 -0.146 0.013 -0.007 -0.016 0.000
0.085 -0.063 1.594 -0.006 -0.008 0.138 -0.004 0.006
0.180 -0.146 -0.006 1.603 0.019 -0.004 0.135 0.000
-0.008 0.013 -0.008 0.019 1.643 0.006 0.000 0.128
0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000
-0.001 0.000 0.006 0.000 0.128 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4441.25255 4613.12951 6116.29464 528.97235 -612.37941 1143.79203
Hartree 6413.89919 6758.55166 8356.52943 489.49592 -498.22163 1084.79908
E(xc) -722.15657 -722.90078 -722.76224 0.07339 -0.29709 -0.13942
Local -12833.23080-13366.21470-16448.59991 -1017.74607 1082.75056 -2222.13355
n-local -63.65859 -60.21824 -61.39780 -1.68447 -0.50181 1.63550
augment 10.65135 10.58265 9.36271 -0.08659 1.68510 -0.51067
Kinetic 2737.51584 2734.70859 2721.03547 7.38631 22.32187 -7.32568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9642891 -19.5985596 -16.7749614 6.4108467 -4.6424177 0.1172820
in kB -0.5277019 -3.4889298 -2.9862737 1.1412570 -0.8264418 0.0208785
external PRESSURE = -2.3343018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.231E+02 -.835E+02 0.925E+02 0.241E+02 0.891E+02 -.976E+02 -.997E+00 -.584E+01 0.550E+01 -.620E-05 -.631E-04 0.116E-04
-.335E+02 -.773E+02 -.806E+02 0.337E+02 0.813E+02 0.863E+02 -.946E-01 -.441E+01 -.637E+01 -.764E-05 -.140E-04 0.506E-04
-.440E+02 0.147E+02 0.542E+02 0.446E+02 -.150E+02 -.576E+02 -.527E+00 0.276E+00 0.309E+01 0.154E-04 -.304E-06 0.405E-05
-.714E+02 0.313E+02 -.178E+02 0.738E+02 -.325E+02 0.193E+02 -.234E+01 0.101E+01 -.173E+01 0.198E-05 -.884E-05 -.884E-05
0.339E+02 0.461E+02 0.680E+00 -.364E+02 -.474E+02 0.341E+00 0.256E+01 0.141E+01 -.971E+00 0.142E-05 -.713E-05 0.435E-05
0.414E+01 0.575E+00 0.536E+02 -.481E+01 0.160E+01 -.566E+02 0.569E+00 -.187E+01 0.263E+01 0.160E-04 -.295E-05 0.999E-05
0.308E+02 -.306E+01 -.302E+02 -.328E+02 0.474E+01 0.305E+02 0.216E+01 -.194E+01 -.473E+00 0.191E-04 -.897E-05 -.617E-05
0.161E+02 0.589E+02 -.243E+02 -.172E+02 -.617E+02 0.246E+02 0.120E+01 0.283E+01 -.358E+00 0.139E-04 0.183E-05 -.157E-04
-.260E+02 -.542E+02 -.582E+02 0.268E+02 0.604E+02 0.600E+02 -.870E+00 -.664E+01 -.183E+01 0.355E-05 -.440E-04 -.257E-04
-.784E+02 0.553E+02 -.473E+02 0.837E+02 -.588E+02 0.489E+02 -.566E+01 0.370E+01 -.174E+01 -.232E-04 0.198E-04 -.328E-04
-.703E+02 0.117E+02 0.660E+02 0.754E+02 -.102E+02 -.708E+02 -.509E+01 -.156E+01 0.484E+01 -.159E-04 0.189E-04 0.338E-04
-.346E+02 0.850E+02 -.304E+02 0.364E+02 -.904E+02 0.344E+02 -.183E+01 0.554E+01 -.410E+01 -.130E-04 0.497E-04 -.411E-05
-----------------------------------------------------------------------------------------------
0.276E+02 -.517E+02 -.281E+02 0.298E-12 0.142E-13 0.121E-12 -.276E+02 0.517E+02 0.281E+02 0.297E-03 -.116E-02 0.158E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76258 10.49700 5.16022 0.012304 -0.058058 0.019671
8.36285 7.87920 4.45555 -0.031580 0.041560 -0.002311
4.46128 9.07291 3.68798 -0.055407 0.027280 -0.046551
19.64182 12.88129 7.03145 0.161860 1.339146 -0.069741
17.04248 11.58605 7.93545 -0.302033 2.076204 -0.411920
17.56857 15.51232 6.99274 0.179173 -0.082592 0.141793
8.35700 9.74903 4.53858 -0.386326 -0.167019 -0.188491
5.38936 10.67182 3.95846 -0.158345 0.152232 -0.036013
10.94553 10.66343 5.63979 0.010487 0.294588 0.407204
13.29317 9.31847 5.09128 0.001670 0.501494 -0.364269
11.51397 8.32540 7.50594 -0.471436 -0.099905 0.822791
18.35221 11.59570 6.56722 -0.554922 -0.081400 0.881404
19.14694 14.59154 6.33074 -0.258465 1.017389 -0.334342
18.83086 8.46887 6.24168 0.127527 -0.240603 0.568411
16.76963 6.48127 5.18779 0.596357 -0.124581 0.794141
16.67568 7.34748 8.14131 -0.346626 0.457352 -0.237405
8.77406 10.35115 3.05098 -0.094199 -0.004016 0.139553
9.39029 10.27444 5.70520 -0.938452 -0.294585 0.369793
6.13531 11.22508 2.56102 0.047832 -0.129278 0.175986
4.32546 11.88079 4.39770 0.072973 -0.016368 -0.159662
17.53083 11.84828 5.15315 -0.142750 -0.654179 0.650290
18.88237 10.06304 6.68157 0.315059 -0.874550 -0.583609
18.89598 14.37744 4.68310 0.281482 -0.083658 -0.092636
20.43528 15.69456 6.46307 -0.511780 -0.133735 0.662718
11.87176 9.26351 6.10027 0.445719 0.172843 -0.573145
10.71315 9.13061 8.83007 -0.081981 0.178551 -0.283114
13.17268 11.05513 4.48809 -1.328934 1.482507 1.332040
17.39558 7.50273 6.53612 -0.301694 -0.203879 -0.460580
17.74527 7.71651 9.41214 0.800188 0.309088 0.685128
17.80826 5.20747 4.61136 -0.185718 0.226440 0.132942
6.45536 9.92618 6.05046 -0.104914 -0.015556 0.013151
7.06041 11.49763 5.51959 -0.076344 0.004636 -0.035299
8.03803 10.81858 2.59974 0.042004 -0.028722 0.044132
8.20237 7.41563 5.44110 -0.001313 0.023155 -0.023288
9.31623 7.49912 4.05424 -0.036147 0.056710 0.017633
7.56196 7.54055 3.77699 0.052901 -0.030716 0.032105
3.66589 9.20253 2.94105 -0.067972 -0.050131 -0.050117
3.99554 8.73663 4.62643 -0.038867 -0.025881 0.026046
5.12188 8.26437 3.34277 0.025734 0.023416 -0.017927
5.57121 11.65374 1.90518 -0.129428 0.124580 -0.189297
3.48549 11.59674 4.77957 -0.210912 -0.006032 0.081773
11.31337 11.09263 4.25427 -1.944673 -0.432454 -0.127852
11.17782 11.84772 6.58415 -0.061427 -0.339763 -0.256582
14.48818 9.06675 5.98067 -0.041856 0.212634 -0.291930
13.47160 8.26022 3.88659 -0.456683 1.122868 1.027652
10.57032 7.26789 7.11161 -0.221653 -0.323655 -0.070887
12.72974 7.73200 8.12184 0.224813 0.050347 -0.210069
9.76873 9.49114 8.70944 -0.140268 -0.169004 -0.178019
11.17220 9.74817 9.49299 0.399213 -0.060929 -0.027252
14.04396 11.45876 4.74027 1.891539 0.842870 0.037841
12.32507 11.88534 4.94549 3.858441 -3.068890 -1.449188
19.40259 12.98145 8.09802 -0.029852 0.037176 0.365293
20.77161 12.89504 7.04314 -0.900480 -0.570381 -0.618764
17.87159 12.45645 4.50300 0.485816 0.784994 -0.635425
17.32303 12.10032 8.90807 -0.391127 -0.422128 -0.981813
16.83953 10.55439 8.11766 -0.390053 -0.967329 0.365075
16.11645 12.04872 7.46542 0.664219 -0.308122 0.845744
17.50434 16.53357 6.55330 0.296392 -0.340434 -0.005803
17.58420 15.66578 8.08919 0.071603 -0.102539 -0.104816
16.58684 15.05148 6.76114 0.406080 -0.215856 -0.013665
19.01994 15.10250 4.03948 -0.015349 -0.188164 0.476942
20.42075 16.24171 7.28542 0.032170 -0.394753 -0.679537
19.07143 8.32657 4.78907 0.102865 0.028768 -0.268449
19.96592 7.95375 7.06209 0.019602 -0.198357 -0.148344
15.52774 5.81399 5.68730 0.064915 0.142321 0.050223
16.52485 7.31949 4.01584 -0.097611 0.302901 -0.370797
15.57076 8.36290 8.36368 0.201401 -0.265463 -0.208714
16.11998 5.97185 8.28984 0.086210 -0.043083 -0.070384
17.88169 8.70146 9.67287 -0.105067 -0.442414 -0.077115
18.58238 7.17538 9.65569 -0.351825 0.146025 -0.189059
18.53846 5.43098 3.93888 0.019845 -0.024767 0.027623
18.08066 4.42344 5.20357 -0.033923 0.103850 -0.050915
-----------------------------------------------------------------------------------
total drift: 0.000753 -0.009662 0.040710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.5359363434 eV
energy without entropy= -379.5913621875 energy(sigma->0) = -379.55441162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.509 0.013 2.195
2 0.671 1.502 0.017 2.190
3 0.672 1.507 0.017 2.196
4 0.670 1.464 0.013 2.147
5 0.670 1.487 0.016 2.174
6 0.669 1.471 0.017 2.156
7 0.671 0.970 0.337 1.979
8 0.674 0.969 0.322 1.965
9 0.685 0.988 0.306 1.980
10 0.676 0.911 0.200 1.787
11 0.679 0.987 0.240 1.906
12 0.664 0.959 0.343 1.967
13 0.667 0.907 0.285 1.858
14 0.672 0.954 0.268 1.893
15 0.679 0.965 0.221 1.865
16 0.678 0.979 0.240 1.898
17 1.244 2.946 0.010 4.200
18 1.243 2.987 0.007 4.236
19 1.242 2.954 0.010 4.206
20 1.246 2.944 0.011 4.201
21 1.243 2.964 0.010 4.217
22 1.237 2.979 0.005 4.221
23 1.238 2.949 0.009 4.197
24 1.248 2.916 0.010 4.174
25 0.972 2.212 0.006 3.190
26 0.966 2.224 0.014 3.203
27 0.998 2.093 0.014 3.105
28 0.974 2.167 0.006 3.147
29 0.960 2.239 0.013 3.213
30 0.963 2.227 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.148 0.001 0.000 0.148
44 0.148 0.001 0.000 0.149
45 0.138 0.000 0.000 0.138
46 0.155 0.001 0.000 0.156
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.171 0.005 0.000 0.176
51 0.116 0.002 0.000 0.118
52 0.161 0.002 0.000 0.164
53 0.152 0.002 0.000 0.154
54 0.157 0.006 0.000 0.164
55 0.155 0.002 0.000 0.157
56 0.169 0.003 0.000 0.172
57 0.155 0.002 0.000 0.157
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.162
61 0.151 0.006 0.000 0.157
62 0.150 0.005 0.000 0.156
63 0.154 0.001 0.000 0.154
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.154 0.001 0.000 0.155
67 0.149 0.001 0.000 0.150
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.07 55.44 3.00 91.51
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 700.044
User time (sec): 626.099
System time (sec): 73.944
Elapsed time (sec): 702.089
Maximum memory used (kb): 1293008.
Average memory used (kb): N/A
Minor page faults: 444494
Major page faults: 0
Voluntary context switches: 12777